CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192733_s0 (106291)

Formula C₁₆H₁₉NO₅

MW 305.33

InChIKey NETRAGHALNKERF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 1.565

PSA 76.07

MR 80.775

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.11134

PM7_Total_Energy_ev -3883.48068

PM7_Electronic_Energy_ev -28984.78451

PM7_Dipole_Debye 3.20509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.887

PM7_LUMO_Energy_ev -0.676

PM7_COSMO_Area_square_ang 309.36

PM7_COSMO_Volue_cubic_ang 358.32

PM7_Electron_Affinity_ev 0.676

PM7_Ionization_Energy_ev 9.887

PM7_Energy_Gap_ev 9.211

PM7_Global_Hardness_ev 4.6055

PM7_Global_Softness_ev 0.21713169037020955

PM7_Chemical_Potential_ev -5.2815

PM7_Electronigativity_ev 5.2815

PM7_Back_Donation_Energy_ev -1.151375

PM7_Electrophilicity_ev 3.0283619856693083

OPENEYE_Name methyl (1~{R},2~{R},3~{R},5~{S},8~{S})-3-benzoyloxy-8-hydroxy-8-azabicyclo[3.2.1]octane-2-carboxylate

SMILES c1ccc(cc1)C(=O)OC2CC3CCC(C2C(=O)OC)N3O

Canonical_SMILES COC(=O)[C@H]1[C@@H](C[C@H]2N([C@@H]1CC2)O)OC(=O)c1ccccc1

InChI 1/C16H19NO5/c1-21-16(19)14-12-8-7-11(17(12)20)9-13(14)22-15(18)10-5-3-2-4-6-10/h2-6,11-14,20H,7-9H2,1H3

InChI_3D 1S/C16H19NO5/c1-21-16(19)14-12-8-7-11(17(12)20)9-13(14)22-15(18)10-5-3-2-4-6-10/h2-6,11-14,20H,7-9H2,1H3/t11-,12+,13+,14+/m0/s1

AuxInfo 1/0/N:16,1,2,3,4,5,9,10,11,6,13,14,15,12,7,8,17,18,19,20,22,21/E:(3,4)(5,6)/rA:41cCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s9;;s8;s9s11;s10s12;s11s12;;s13s14;d7;d8;s17;s7s15;s8s16;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s20;/rC:4.5905,.1463,0;3.9628,-.6322,0;4.2355,1.0812,0;2.9701,-.4742,0;3.2428,1.2392,0;2.605,.4623,0;1.6175,.6195,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.1987,-2.0807,0;-1.9728,3.8288,0;1.2598,1.5533,0;-.3277,-1.374,0;-2.0701,4.8241,0;.9876,-.1572,0;-2.0369,-1.0939,0;5.0842,.0677,0;4.1423,-1.0989,0;4.551,1.4691,0;2.6563,-.8635,0;3.0653,1.7067,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-2.6921,-1.9999,0;-1.7052,-2.1616,0;-2.2795,-2.5742,0;-2.5254,5.0307,0;

Duplicates ChEBI192733_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192733_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192733_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192733_s0.sdf

Formula	C₁₆H₁₉NO₅
MW	305.33
InChIKey	NETRAGHALNKERF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	1.565
PSA	76.07
MR	80.775
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.11134
PM7_Total_Energy_ev	-3883.48068
PM7_Electronic_Energy_ev	-28984.78451
PM7_Dipole_Debye	3.20509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.887
PM7_LUMO_Energy_ev	-0.676
PM7_COSMO_Area_square_ang	309.36
PM7_COSMO_Volue_cubic_ang	358.32
PM7_Electron_Affinity_ev	0.676
PM7_Ionization_Energy_ev	9.887
PM7_Energy_Gap_ev	9.211
PM7_Global_Hardness_ev	4.6055
PM7_Global_Softness_ev	0.21713169037020955
PM7_Chemical_Potential_ev	-5.2815
PM7_Electronigativity_ev	5.2815
PM7_Back_Donation_Energy_ev	-1.151375
PM7_Electrophilicity_ev	3.0283619856693083
OPENEYE_Name	methyl (1~{R},2~{R},3~{R},5~{S},8~{S})-3-benzoyloxy-8-hydroxy-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILES	c1ccc(cc1)C(=O)OC2CC3CCC(C2C(=O)OC)N3O
Canonical_SMILES	COC(=O)[C@H]1[C@@H](C[C@H]2N([C@@H]1CC2)O)OC(=O)c1ccccc1
InChI	1/C16H19NO5/c1-21-16(19)14-12-8-7-11(17(12)20)9-13(14)22-15(18)10-5-3-2-4-6-10/h2-6,11-14,20H,7-9H2,1H3
InChI_3D	1S/C16H19NO5/c1-21-16(19)14-12-8-7-11(17(12)20)9-13(14)22-15(18)10-5-3-2-4-6-10/h2-6,11-14,20H,7-9H2,1H3/t11-,12+,13+,14+/m0/s1
AuxInfo	1/0/N:16,1,2,3,4,5,9,10,11,6,13,14,15,12,7,8,17,18,19,20,22,21/E:(3,4)(5,6)/rA:41cCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s9;;s8;s9s11;s10s12;s11s12;;s13s14;d7;d8;s17;s7s15;s8s16;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s20;/rC:4.5905,.1463,0;3.9628,-.6322,0;4.2355,1.0812,0;2.9701,-.4742,0;3.2428,1.2392,0;2.605,.4623,0;1.6175,.6195,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-2.1987,-2.0807,0;-1.9728,3.8288,0;1.2598,1.5533,0;-.3277,-1.374,0;-2.0701,4.8241,0;.9876,-.1572,0;-2.0369,-1.0939,0;5.0842,.0677,0;4.1423,-1.0989,0;4.551,1.4691,0;2.6563,-.8635,0;3.0653,1.7067,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-2.6921,-1.9999,0;-1.7052,-2.1616,0;-2.2795,-2.5742,0;-2.5254,5.0307,0;
Duplicates	ChEBI192733_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192733_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192733_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192733_s0.sdf